N'-(2-aminoethyl)ethane-1,2-diamine;1,1-dihydroxypropyl carbamate

C8H22N4O4 — CID 19868755

IUPACN'-(2-aminoethyl)ethane-1,2-diamine;1,1-dihydroxypropyl carbamate
SMILESCCC(O)(O)OC(N)=O.NCCNCCN
InChIInChI=1S/C4H13N3.C4H9NO4/c5-1-3-7-4-2-6;1-2-4(7,8)9-3(5)6/h7H,1-6H2;7-8H,2H2,1H3,(H2,5,6)
InChIKeyZZFPAZHXJGVREV-UHFFFAOYSA-N
MW238.29 g/mol
LogP-2.38
Rot. Bonds6

About N'-(2-aminoethyl)ethane-1,2-diamine;1,1-dihydroxypropyl carbamate

N'-(2-aminoethyl)ethane-1,2-diamine;1,1-dihydroxypropyl carbamate (PubChem CID 19868755) has the molecular formula C8H22N4O4 and a molecular weight of 238.29 g/mol. Its IUPAC name is N'-(2-aminoethyl)ethane-1,2-diamine;1,1-dihydroxypropyl carbamate.

Molecular Properties

Compound NameN'-(2-aminoethyl)ethane-1,2-diamine;1,1-dihydroxypropyl carbamate
PubChem CID19868755
Molecular FormulaC8H22N4O4
Molecular Weight238.29 g/mol
Exact Mass238.16
IUPAC NameN'-(2-aminoethyl)ethane-1,2-diamine;1,1-dihydroxypropyl carbamate
SMILESCCC(O)(O)OC(N)=O.NCCNCCN
InChIInChI=1S/C4H13N3.C4H9NO4/c5-1-3-7-4-2-6;1-2-4(7,8)9-3(5)6/h7H,1-6H2;7-8H,2H2,1H3,(H2,5,6)
InChIKeyZZFPAZHXJGVREV-UHFFFAOYSA-N
XLogP-2.38
TPSA156.85 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.29
LogP ≤ 5-2.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

acetamide;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
CID 140516466
[6-(3-aminopropylamino)-2-methylhexan-2-yl] carbamate
CID 175180105
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;carbamic acid
CID 158173045
N'-(2-aminoethyl)ethane-1,2-diamine;ethaneperoxoic acid
CID 157318736
acetic acid;N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine
CID 159794226
acetic acid;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
CID 30081
acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;azane;dihydrate
CID 173303961
1,1-dihydroxypropyl propanoate
CID 140990994
pentacalcium;bis(N'-(2-aminoethyl)ethane-1,2-diamine);decaacetate
CID 173203921
N'-(2-aminoethyl)ethane-1,2-diamine;cobalt(2+);acetate
CID 23344028
acetic acid;N'-[2-[2-(ethylamino)ethylamino]ethyl]ethane-1,2-diamine
CID 22253788
acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;tetrakis(decane)
CID 173077422

Frequently Asked Questions

What is the IUPAC name of N'-(2-aminoethyl)ethane-1,2-diamine;1,1-dihydroxypropyl carbamate?
The IUPAC name of N'-(2-aminoethyl)ethane-1,2-diamine;1,1-dihydroxypropyl carbamate (CID 19868755) is N'-(2-aminoethyl)ethane-1,2-diamine;1,1-dihydroxypropyl carbamate.
What is the SMILES notation for N'-(2-aminoethyl)ethane-1,2-diamine;1,1-dihydroxypropyl carbamate?
The canonical SMILES for N'-(2-aminoethyl)ethane-1,2-diamine;1,1-dihydroxypropyl carbamate is CCC(O)(O)OC(N)=O.NCCNCCN.
What is the InChIKey of N'-(2-aminoethyl)ethane-1,2-diamine;1,1-dihydroxypropyl carbamate?
The InChIKey is ZZFPAZHXJGVREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H13N3.C4H9NO4/c5-1-3-7-4-2-6;1-2-4(7,8)9-3(5)6/h7H,1-6H2;7-8H,2H2,1H3,(H2,5,6).
What are the key properties of N'-(2-aminoethyl)ethane-1,2-diamine;1,1-dihydroxypropyl carbamate?
N'-(2-aminoethyl)ethane-1,2-diamine;1,1-dihydroxypropyl carbamate has a molecular weight of 238.29 g/mol, XLogP of -2.38, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-aminoethyl)ethane-1,2-diamine;1,1-dihydroxypropyl carbamate is sourced from PubChem (CID 19868755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).